benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)

C28H30Ti — CID 150081825

IUPACbenzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)
SMILESCc1[c-]c(C)c(C)c(C)c1C.[Ti+4].[c-]1ccccc1.[c-]1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C11H15.2C6H5.C5H5.Ti/c1-7-6-8(2)10(4)11(5)9(7)3;2*1-2-4-6-5-3-1;1-2-4-5-3-1;/h1-5H3;2*1-5H;1-5H;/q4*-1;+4
InChIKeyOBXPLSAXGJBSCM-UHFFFAOYSA-N
MW414.42 g/mol
LogP7.41
Rot. Bonds

About benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)

benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+) (PubChem CID 150081825) has the molecular formula C28H30Ti and a molecular weight of 414.42 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+).

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)
PubChem CID150081825
Molecular FormulaC28H30Ti
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Namebenzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)
SMILESCc1[c-]c(C)c(C)c(C)c1C.[Ti+4].[c-]1ccccc1.[c-]1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C11H15.2C6H5.C5H5.Ti/c1-7-6-8(2)10(4)11(5)9(7)3;2*1-2-4-6-5-3-1;1-2-4-5-3-1;/h1-5H3;2*1-5H;1-5H;/q4*-1;+4
InChIKeyOBXPLSAXGJBSCM-UHFFFAOYSA-N
XLogP7.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)?
The IUPAC name of benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+) (CID 150081825) is benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+).
What is the SMILES notation for benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)?
The canonical SMILES for benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+) is Cc1[c-]c(C)c(C)c(C)c1C.[Ti+4].[c-]1ccccc1.[c-]1ccccc1.c1cc[cH-]c1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)?
The InChIKey is OBXPLSAXGJBSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15.2C6H5.C5H5.Ti/c1-7-6-8(2)10(4)11(5)9(7)3;2*1-2-4-6-5-3-1;1-2-4-5-3-1;/h1-5H3;2*1-5H;1-5H;/q4*-1;+4.
What are the key properties of benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+)?
benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+) has a molecular weight of 414.42 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;1,2,3,4,5-pentamethylbenzene-6-ide;titanium(4+) is sourced from PubChem (CID 150081825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).